3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one

C54H54OSi3 — CID 134977398

About 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one

3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one (PubChem CID 134977398) has the molecular formula C54H54OSi3 and a molecular weight of 803.28 g/mol. Its IUPAC name is 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
• PubChem CID: 134977398
• Molecular Formula: C54H54OSi3
• Molecular Weight: 803.28 g/mol
• Exact Mass: 802.35
• IUPAC Name: 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
• SMILES: C=CC[Si](C1=C(CCCC)C([Si](CC=C)(c2ccccc2)c2ccccc2)=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H54OSi3/c1-5-9-40-50-52(56(41-6-2,44-28-16-10-17-29-44)45-30-18-11-19-31-45)51(55)54(58(43-8-4,48-36-24-14-25-37-48)49-38-26-15-27-39-49)53(50)57(42-7-3,46-32-20-12-21-33-46)47-34-22-13-23-35-47/h6-8,10-39H,2-5,9,40-43H2,1H3
• InChIKey: GVFXNKODIUDTOY-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.28
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The IUPAC name of 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one (CID 134977398) is 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one.

What is the SMILES notation for 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The canonical SMILES for 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one is C=CC[Si](C1=C(CCCC)C([Si](CC=C)(c2ccccc2)c2ccccc2)=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The InChIKey is GVFXNKODIUDTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54OSi3/c1-5-9-40-50-52(56(41-6-2,44-28-16-10-17-29-44)45-30-18-11-19-31-45)51(55)54(58(43-8-4,48-36-24-14-25-37-48)49-38-26-15-27-39-49)53(50)57(42-7-3,46-32-20-12-21-33-46)47-34-22-13-23-35-47/h6-8,10-39H,2-5,9,40-43H2,1H3.

What are the key properties of 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one has a molecular weight of 803.28 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 134977398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).